Hi, I did the following, please let me know if more details are required regarding the architecture etc.
- installed 3.3.1 as per instructions - downloaded the test set for 3.3.2 from the ftp site - source ~/gromacs-3.3.1/bin/GMXRC - cd gmxtest - ./gmxtest.pl simple The output for this is: FAILED. Check files in angles1 FAILED. Check files in angles125 FAILED. Check files in bham FAILED. Check files in bonds1 FAILED. Check files in bonds125 FAILED. Check files in dih1 FAILED. Check files in dih125 FAILED. Check files in g96angles1 FAILED. Check files in g96angles125 FAILED. Check files in g96bonds1 FAILED. Check files in g96bonds125 FAILED. Check files in imp1 FAILED. Check files in imp36 FAILED. Check files in morse FAILED. Check files in rb1 FAILED. Check files in rb125 16 out of 16 simple tests FAILED -- Maria G. Technical University of Denmark Copenhagen > > > Message: 2 > Date: Tue, 02 Oct 2007 20:48:09 +0200 > From: David van der Spoel <[EMAIL PROTECTED]> > Subject: Re: [gmx-users] Is there a test set for GROMACS 3.3.1 ? > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <[EMAIL PROTECTED]> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > maria goranovic wrote: > > Hi, > > > > The wiki refers to a test set for the upcoming 3.3.2 version. Is there a > > test set for the 3.3.1 version as well ? > > > > I tried running the test set for 3.3.2 after installing 3.3.1 and ran > > into a host of errors, but that is probably because of the different > > version ? > > these errors could indeed be related to the version differences. 3.3.1 > is correct except for some funky bonded potential though. > however if I test it I get: > > [miro:~] % source vanilla-3.3.1/bin/GMXRC > > [miro:~/GROMACS/gmxtest] % ./gmxtest.pl simple > All 16 simple tests PASSED > > Please give some more detailed report on what you've tried. > > > > Here are some of the errors anyway: > > > > No topol.tpr file in angles1. grompp failed > > FAILED. Check files in angles1 > > No topol.tpr file in angles125. grompp failed > > FAILED. Check files in angles125 > > No topol.tpr file in bham. grompp failed > > FAILED. Check files in bham > > No topol.tpr file in bonds1. grompp failed > > FAILED. Check files in bonds1 > > > > > > Thank you for the help, > > > > -- > > Maria G. > > Technical University of Denmark > > Copenhagen > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > David. > ________________________________________________________________________ > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: 46 18 471 4205 fax: 46 18 511 755 > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > >
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